(1S,5R)-3-cyclobutanecarbonyl-6-(1-methyl-1H-indole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 397117
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)cn(c2c1cccc2)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cn(c2c1cccc2)C)C1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-23-14-19(18-7-2-3-8-20(18)23)22(27)25-12-15-9-10-17(25)13-24(11-15)21(26)16-5-4-6-16/h2-3,7-8,14-17H,4-6,9-13H2,1H3/t15-,17+/m0/s1
• InChIKey: AHROXRXBAMZIBT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(1-methyl-1H-indole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(1-methylindole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(1-methyl-1H-indol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4621398
• LogD (pH = 7.4): 2.4621413
• Log P: 2.4621413
• 摩尔折射率: 105.0559 cm^3
• 极化性: 41.253075 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2